(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate

C21H25BrO3S — CID 71329520

IUPAC(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(OC(=O)C=Cc2ccc(Br)s2)cc1
InChIInChI=1S/C21H25BrO3S/c1-2-3-4-5-6-7-16-24-17-8-10-18(11-9-17)25-21(23)15-13-19-12-14-20(22)26-19/h8-15H,2-7,16H2,1H3
InChIKeyAVRXMQPJWHCGAJ-UHFFFAOYSA-N
MW437.40 g/mol
LogP6.87
Rot. Bonds11

About (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate

(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 71329520) has the molecular formula C21H25BrO3S and a molecular weight of 437.40 g/mol. Its IUPAC name is (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID71329520
Molecular FormulaC21H25BrO3S
Molecular Weight437.40 g/mol
Exact Mass436.07
IUPAC Name(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(OC(=O)C=Cc2ccc(Br)s2)cc1
InChIInChI=1S/C21H25BrO3S/c1-2-3-4-5-6-7-16-24-17-8-10-18(11-9-17)25-21(23)15-13-19-12-14-20(22)26-19/h8-15H,2-7,16H2,1H3
InChIKeyAVRXMQPJWHCGAJ-UHFFFAOYSA-N
XLogP6.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.40
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 3948561

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate (CID 71329520) is (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate is CCCCCCCCOc1ccc(OC(=O)C=Cc2ccc(Br)s2)cc1.
What is the InChIKey of (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is AVRXMQPJWHCGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO3S/c1-2-3-4-5-6-7-16-24-17-8-10-18(11-9-17)25-21(23)15-13-19-12-14-20(22)26-19/h8-15H,2-7,16H2,1H3.
What are the key properties of (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate?
(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 437.40 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 71329520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).